5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine

C49H48ClF6N11O4 — CID 167638117

IUPAC5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
SMILESCN1CCN(c2ccc(-c3nc4ccc(N)cc4[nH]3)cc2C(F)(F)F)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C25H24F3N5O2.C19H20F3N5.C5H4ClNO2/c1-15-18(14-29-35-15)23(34)12-16-3-5-20-21(11-16)31-24(30-20)17-4-6-22(19(13-17)25(26,27)28)33-9-7-32(2)8-10-33;1-26-6-8-27(9-7-26)17-5-2-12(10-14(17)19(20,21)22)18-24-15-4-3-13(23)11-16(15)25-18;1-3-4(5(6)8)2-7-9-3/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,30,31);2-5,10-11H,6-9,23H2,1H3,(H,24,25);2H,1H3
InChIKeyOTQUVDUXHNDKKM-UHFFFAOYSA-N
MW1004.44 g/mol
LogP9.67
Rot. Bonds8

About 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine

5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (PubChem CID 167638117) has the molecular formula C49H48ClF6N11O4 and a molecular weight of 1004.44 g/mol. Its IUPAC name is 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
PubChem CID167638117
Molecular FormulaC49H48ClF6N11O4
Molecular Weight1004.44 g/mol
Exact Mass1003.35
IUPAC Name5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
SMILESCN1CCN(c2ccc(-c3nc4ccc(N)cc4[nH]3)cc2C(F)(F)F)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl
InChIInChI=1S/C25H24F3N5O2.C19H20F3N5.C5H4ClNO2/c1-15-18(14-29-35-15)23(34)12-16-3-5-20-21(11-16)31-24(30-20)17-4-6-22(19(13-17)25(26,27)28)33-9-7-32(2)8-10-33;1-26-6-8-27(9-7-26)17-5-2-12(10-14(17)19(20,21)22)18-24-15-4-3-13(23)11-16(15)25-18;1-3-4(5(6)8)2-7-9-3/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,30,31);2-5,10-11H,6-9,23H2,1H3,(H,24,25);2H,1H3
InChIKeyOTQUVDUXHNDKKM-UHFFFAOYSA-N
XLogP9.67
TPSA182.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.44
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?
The IUPAC name of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine (CID 167638117) is 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is CN1CCN(c2ccc(-c3nc4ccc(N)cc4[nH]3)cc2C(F)(F)F)CC1.Cc1oncc1C(=O)Cc1ccc2nc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.
What is the InChIKey of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?
The InChIKey is OTQUVDUXHNDKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2.C19H20F3N5.C5H4ClNO2/c1-15-18(14-29-35-15)23(34)12-16-3-5-20-21(11-16)31-24(30-20)17-4-6-22(19(13-17)25(26,27)28)33-9-7-32(2)8-10-33;1-26-6-8-27(9-7-26)17-5-2-12(10-14(17)19(20,21)22)18-24-15-4-3-13(23)11-16(15)25-18;1-3-4(5(6)8)2-7-9-3/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,30,31);2-5,10-11H,6-9,23H2,1H3,(H,24,25);2H,1H3.
What are the key properties of 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine?
5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine has a molecular weight of 1004.44 g/mol, XLogP of 9.67, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2-oxazole-4-carbonyl chloride;1-(5-methyl-1,2-oxazol-4-yl)-2-[2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]ethanone;2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 167638117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).